1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid

C8H15NO4S — CID 63032886

IUPAC1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C8H15NO4S/c1-6(2)14(12,13)9-4-3-7(5-9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyGCZPTWJIFIIJQV-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.13
Rot. Bonds3

About 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid

1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63032886) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid
PubChem CID63032886
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C8H15NO4S/c1-6(2)14(12,13)9-4-3-7(5-9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyGCZPTWJIFIIJQV-UHFFFAOYSA-N
XLogP0.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Pyrrolidine-1-sulfonyl)butanoic acid
CID 28513434
1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
2-Methyl-1,1-dioxo-1,2-thiazolidine-5-carboxylic acid
CID 121582537
(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxy-3-oxopropyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709617
1-(1-Methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709987

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid (CID 63032886) is 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid is CC(C)S(=O)(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is GCZPTWJIFIIJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(2)14(12,13)9-4-3-7(5-9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid?
1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).